CID 12915917

50372-61-7

Structural Information

Molecular Formula

C₁₁H₇Br₂NO

SMILES

C1=CC=C(C=C1)C(=O)C2=CC(=C(N2)Br)Br

InChI

InChI=1S/C11H7Br2NO/c12-8-6-9(14-11(8)13)10(15)7-4-2-1-3-5-7/h1-6,14H

InChIKey

ZTJSJDHXCJVYCI-UHFFFAOYSA-N

Compound name

(4,5-dibromo-1H-pyrrol-2-yl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 326.88943 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	327.89671	151.2
[M+Na]+	349.87865	162.2
[M-H]-	325.88215	158.7
[M+NH4]+	344.92325	169.3
[M+K]+	365.85259	146.5
[M+H-H2O]+	309.88669	159.3
[M+HCOO]-	371.88763	166.6
[M+CH3COO]-	385.90328	204.3
[M+Na-2H]-	347.86410	156.1
[M]+	326.88888	184.0
[M]-	326.88998	184.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe